[(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one

C84H112N28O7 — CID 157115571

About [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one

[(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one (PubChem CID 157115571) has the molecular formula C84H112N28O7 and a molecular weight of 1626.01 g/mol. Its IUPAC name is [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one
• PubChem CID: 157115571
• Molecular Formula: C84H112N28O7
• Molecular Weight: 1626.01 g/mol
• Exact Mass: 1624.93
• IUPAC Name: [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one
• SMILES: CCc1cnn2c(NCc3ccc(=O)n(C)c3)nc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3ccn(C)c(=O)c3)nc(N3CCCC[C@H]3CCO)nc12.OCC[C@@H]1CCCCN1c1nc(NCc2cccnc2)n2ncc(C3CC3)c2n1.[O-][n+]1cccc(CNc2nc(N[C@H]3CCCC[C@H]3CO)nc3c(C4CC4)cnn23)c1
• InChI: InChI=1S/C21H27N7O2.2C21H29N7O2.C21H27N7O/c29-13-16-5-1-2-6-18(16)24-20-25-19-17(15-7-8-15)11-23-28(19)21(26-20)22-10-14-4-3-9-27(30)12-14;1-3-16-14-23-28-19(16)24-21(27-9-5-4-6-17(27)8-11-29)25-20(28)22-13-15-7-10-26(2)18(30)12-15;1-3-15-11-23-28-19(15)25-20(24-17-7-5-4-6-16(17)13-29)26-21(28)22-10-14-8-9-18(30)27(2)12-14;29-11-8-17-5-1-2-10-27(17)21-25-19-18(16-6-7-16)14-24-28(19)20(26-21)23-13-15-4-3-9-22-12-15/h3-4,9,11-12,15-16,18,29H,1-2,5-8,10,13H2,(H2,22,24,25,26);7,10,12,14,17,29H,3-6,8-9,11,13H2,1-2H3,(H,22,24,25);8-9,11-12,16-17,29H,3-7,10,13H2,1-2H3,(H2,22,24,25,26);3-4,9,12,14,16-17,29H,1-2,5-8,10-11,13H2,(H,23,25,26)/t16-,18-;17-;16-,17-;17-/m0000/s1
• InChIKey: AHJAFOZPPGBCLQ-YBUPNXNUSA-N
• XLogP: 8.66
• TPSA: 415.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1626.01
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one?

The IUPAC name of [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one (CID 157115571) is [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one.

What is the SMILES notation for [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one?

The canonical SMILES for [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one is CCc1cnn2c(NCc3ccc(=O)n(C)c3)nc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3ccn(C)c(=O)c3)nc(N3CCCC[C@H]3CCO)nc12.OCC[C@@H]1CCCCN1c1nc(NCc2cccnc2)n2ncc(C3CC3)c2n1.[O-][n+]1cccc(CNc2nc(N[C@H]3CCCC[C@H]3CO)nc3c(C4CC4)cnn23)c1.

What is the InChIKey of [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one?

The InChIKey is AHJAFOZPPGBCLQ-YBUPNXNUSA-N. The full InChI is InChI=1S/C21H27N7O2.2C21H29N7O2.C21H27N7O/c29-13-16-5-1-2-6-18(16)24-20-25-19-17(15-7-8-15)11-23-28(19)21(26-20)22-10-14-4-3-9-27(30)12-14;1-3-16-14-23-28-19(16)24-21(27-9-5-4-6-17(27)8-11-29)25-20(28)22-13-15-7-10-26(2)18(30)12-15;1-3-15-11-23-28-19(15)25-20(24-17-7-5-4-6-16(17)13-29)26-21(28)22-10-14-8-9-18(30)27(2)12-14;29-11-8-17-5-1-2-10-27(17)21-25-19-18(16-6-7-16)14-24-28(19)20(26-21)23-13-15-4-3-9-22-12-15/h3-4,9,11-12,15-16,18,29H,1-2,5-8,10,13H2,(H2,22,24,25,26);7,10,12,14,17,29H,3-6,8-9,11,13H2,1-2H3,(H,22,24,25);8-9,11-12,16-17,29H,3-7,10,13H2,1-2H3,(H2,22,24,25,26);3-4,9,12,14,16-17,29H,1-2,5-8,10-11,13H2,(H,23,25,26)/t16-,18-;17-;16-,17-;17-/m0000/s1.

What are the key properties of [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one?

[(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one has a molecular weight of 1626.01 g/mol, XLogP of 8.66, 28 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 157115571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).